tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate

C24H47NO7Si — CID 89148378

IUPACtert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate
SMILESCC(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCC(C)(C)[Si](C)(C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H47NO7Si/c1-17(2)30-20(27)25(21(28)32-23(6,7)8)18(19(26)31-22(3,4)5)15-13-14-16-24(9,10)33(11,12)29/h17-18,29H,13-16H2,1-12H3/t18-/m0/s1
InChIKeyNSHHGVXWBZEBBB-SFHVURJKSA-N
MW489.73 g/mol
LogP6.02
Rot. Bonds9

About tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate

tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate (PubChem CID 89148378) has the molecular formula C24H47NO7Si and a molecular weight of 489.73 g/mol. Its IUPAC name is tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate.

Molecular Properties

Compound Nametert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate
PubChem CID89148378
Molecular FormulaC24H47NO7Si
Molecular Weight489.73 g/mol
Exact Mass489.31
IUPAC Nametert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate
SMILESCC(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCC(C)(C)[Si](C)(C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H47NO7Si/c1-17(2)30-20(27)25(21(28)32-23(6,7)8)18(19(26)31-22(3,4)5)15-13-14-16-24(9,10)33(11,12)29/h17-18,29H,13-16H2,1-12H3/t18-/m0/s1
InChIKeyNSHHGVXWBZEBBB-SFHVURJKSA-N
XLogP6.02
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
CID 101425111
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pentanoate
CID 11036865
[(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
CID 123850825
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate
CID 101202395
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11271997
cyclopentyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 59622358

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate?
The IUPAC name of tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate (CID 89148378) is tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate.
What is the SMILES notation for tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate?
The canonical SMILES for tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate is CC(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCC(C)(C)[Si](C)(C)O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate?
The InChIKey is NSHHGVXWBZEBBB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H47NO7Si/c1-17(2)30-20(27)25(21(28)32-23(6,7)8)18(19(26)31-22(3,4)5)15-13-14-16-24(9,10)33(11,12)29/h17-18,29H,13-16H2,1-12H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate?
tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate has a molecular weight of 489.73 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate is sourced from PubChem (CID 89148378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).